chempirical

3-Methylbenzonitrile

C8H7NCAS 620-22-4117.15 g/mol

Open in Covalent MOL file
N
Nitrile

Properties

Molecular formula
C8H7N
Molar mass
117.15 g/mol
Exact mass
117.0578 Da
Density
1.0316 g/mL (at 20 °C)
Melting point
−23 °C
Boiling point
213 °C
Flash point
86.7 °C
Water solubility
< 1 g/L (25 °C)
logP
1.87Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
620-22-4
SMILES
Cc1cccc(C#N)c1
InChIKey
BOHCMQZJWOGWTA-UHFFFAOYSA-N
InChI
InChI=1S/C8H7N/c1-7-3-2-4-8(5-7)6-9/h2-5H,1H3

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

9 names
  • Benzonitrile, 3-methyl-
  • m-Tolunitrile
  • m-Methylbenzonitrile
  • 3-Tolunitrile
  • m-Cyanotoluene
  • m-Toluenenitrile
  • 3-Cyanotoluene
  • 3-Tolyl cyanide
  • NSC 75453

Work with 3-Methylbenzonitrile

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Isophthalonitrile626-17-565 % similar 3,5-Dimethylbenzonitrile22445-42-760 % similar 5-Methylisophthalonitrile39718-07-560 % similar 3-Methylphenylacetylene766-82-557 % similar Benzonitrile100-47-057 % similar 3-Fluorobenzonitrile403-54-354 % similar 3-Chlorobenzonitrile766-84-754 % similar 3-Cyanophenol873-62-154 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4-Methylbenzonitrile104-85-8 Indole120-72-9 Benzyl cyanide140-29-4 4-Ethynylaniline14235-81-5 2-Methylbenzonitrile529-19-1 3-Ethynylaniline54060-30-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook